Information card for entry 7009909

Structure parameters

• Formula: C18 H16 Fe N2 O2
• Calculated formula: C18 H16 Fe N2 O2
• SMILES: [Fe]123456789[cH]%10[cH]1[cH]2[cH]3[c]4%10CN(C[c]19[cH]5[cH]6[cH]7[cH]81)c1ccc(cc1)N(=O)=O
• Title of publication: Bifunctional ferrocene derivatives for molecular recognition of DNA duplexes
• Authors of publication: Georgopoulou, Alexandra S.; Mingos, D. Michael P.; White, Andrew J. P.; Williams, David J.; Horrocks, Benjamin R.; Houlton, Andrew
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2969
• a: 8.1474 ± 0.0004 Å
• b: 9.5438 ± 0.001 Å
• c: 10.7708 ± 0.0007 Å
• α: 116.293 ± 0.006°
• β: 93.363 ± 0.005°
• γ: 102.472 ± 0.006°
• Cell volume: 721.66 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.1048
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No